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Basic Information
Structure
ID
TCMI02663
Ingredient name
4-Methoxycinnamic acid
Formula
C10H10O3
PubChem CID
699414
InChIKey
AFDXODALSZRGIH-QPJJXVBHSA-N
IUPAC name
(E)-3-(4-methoxyphenyl)prop-2-enoic acid
Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)O
Isomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
178.187
Volume
186.148
Density
0.957
nHA
3
nHD
1
nRot
3
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.991
fChar
0
nRig
8
Flexibility
0.375
Stereo Centers
0
TPSA
46.53
logS
-3.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
178.187
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.718
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.017
H-HT
0.286
DILI
0.934
AMES
0.062
Rat Oral Acute Toxicity
0.026
FDAMDD
0.018
Skin Sensitization
0.935
Carcinogencity
0.667
Eye Corrosion
0.807
Eye Irritation
0.991
Respiratory Toxicity
0.298
Bioconcentration Factors
0.448
IGC50
3.297
LC50FM
LC50DM
3.985
NR-AR
0.387
NR-AR-LBD
0.563
NR-AhR
0.031
NR-Aromatase
0.022
NR-ER
0.39
NR-ER-LBD
0.039
NR-PPAR-gamma
0.139
SR-ARE
0.622
SR-ATAD5
0.725
SR-HSE
0.02
SR-MMP
0.022
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08992
Food Hypersensitivity
1.0126486674e-02
TCMD16199
Neonatal Abstinence Syndrome
1.0149382845e-03
TCMD10169
Hemoglobinuria, Paroxysmal
1.0149855654e-02
TCMD20363
Renal Artery Obstruction
1.0196654419e-02
TCMD20459
Respiration Disorders
1.0222622372e-04
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